N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

C17H14FN5O3 — CID 31758219

IUPACN-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc(F)cc2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14FN5O3/c1-11-16(17(24)19-10-12-5-7-13(18)8-6-12)20-21-22(11)14-3-2-4-15(9-14)23(25)26/h2-9H,10H2,1H3,(H,19,24)
InChIKeyMYLMCERBRDOLPZ-UHFFFAOYSA-N
MW355.33 g/mol
LogP2.55
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 31758219) has the molecular formula C17H14FN5O3 and a molecular weight of 355.33 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID31758219
Molecular FormulaC17H14FN5O3
Molecular Weight355.33 g/mol
Exact Mass355.11
IUPAC NameN-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc(F)cc2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14FN5O3/c1-11-16(17(24)19-10-12-5-7-13(18)8-6-12)20-21-22(11)14-3-2-4-15(9-14)23(25)26/h2-9H,10H2,1H3,(H,19,24)
InChIKeyMYLMCERBRDOLPZ-UHFFFAOYSA-N
XLogP2.55
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55657669
5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55783339
5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
CID 31753634
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55855415
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55608792
N-[(6-cyclopentyloxy-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55802000
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide
CID 78868508

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (CID 31758219) is N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is Cc1c(C(=O)NCc2ccc(F)cc2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is MYLMCERBRDOLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O3/c1-11-16(17(24)19-10-12-5-7-13(18)8-6-12)20-21-22(11)14-3-2-4-15(9-14)23(25)26/h2-9H,10H2,1H3,(H,19,24).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 355.33 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 31758219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).